C25H25NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MIFA
FormulaC25H25NO3
IUPAC InChI Key
GLKLMPRLDOCTHX-DEOSSOPVSA-N
IUPAC InChI
InChI=1S/C25H25NO3/c1-15(2)24(25(28)29)26-21(27)8-4-5-16-9-10-19-12-11-17-6-3-7-18-13-14-20(16)23(19)22(17)18/h3,6-7,9-15,24H,4-5,8H2,1-2H3,(H,26,27)(H,28,29)/t24-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(N[C@H](C(=O)O)C(C)C)CCCc1ccc2c3c1ccc1c3c(cc2)ccc1
Number of atoms54
Net Charge0
Forcefieldmultiple
Molecule ID367036
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:18:16 (hh:mm:ss)

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